| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)[C@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)c3ccc(cc3)Br)C(=O)N(C2=O)c4ccc(cc4)C(=O)C)C(=O)[O-] |
| Molar mass | 512.09468 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.63604 |
| Number of basis functions | 560 |
| Zero Point Vibrational Energy | 0.498876 |
| InChI | InChI=1/C25H25BrN2O5/c1-4-13(2)25(24(32)33)20-19(21(27-25)16-5-9-17(26)10-6-16)22(30)28(23(20)31)18-11-7-15(8-12-18)14(3)29/h5-13,19-21H,4,27H2,1-3H3/t13-,19-,20+,21-,25-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -4013.867635 |
| Input SMILES | CC[C@@H]([C@@]1([NH2+][C@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1ccc(cc1)C(=O)C)c1ccc(cc1)Br)C(=O)[O-])C |
| Number of orbitals | 560 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C25H25BrN2O5/c1-4-13(2)25(24(32)33)20-19(21(27-25)16-5-9-17(26)10-6-16)22(30)28(23(20)31)18-11-7-15(8-12-18)14(3)29/h5-13,19-21H,4,27H2,1-3H3/t13-,19-,20+,21-,25-/m0/s1 |
| Total Energy | -4013.838933 |
| Entropy | 3.111186D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4013.837989 |
| Standard InChI Key | InChIKey=LHAOVXUSMJLBDS-HYYHKEMMSA-N |
| Final Isomeric SMILES | CC[C@H](C)[C@@]1([NH2][C@@H]([C]2[CH][CH][C](Br)[CH][CH]2)[C@@H]3[C@@H]1C(=O)N([C]4[CH][CH][C]([CH][CH]4)C(C)=O)C3=O)C([O])=O |
| SMILES | CC[C@@H]([C@@]1([NH2][C@H]([C@@H]2[C@@H]1C(=O)N(C2=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)C)[C]1[CH][CH][C]([CH][CH]1)Br)[C]([O])=O)C |
| Gibbs energy | -4013.930749 |
| Thermal correction to Energy | 0.527578 |
| Thermal correction to Enthalpy | 0.528522 |
| Thermal correction to Gibbs energy | 0.435762 |
