| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1Br)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@H]4CCSC4=O |
| Molar mass | 480.09565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.37263 |
| Number of basis functions | 508 |
| Zero Point Vibrational Energy | 0.5056 |
| InChI | InChI=1/C21H27BrN3O3S/c1-13-10-14(2-3-16(13)22)19(27)25-11-15(21(12-25)5-7-23-8-6-21)18(26)24-17-4-9-29-20(17)28/h2-3,10,15,17H,4-9,11-12,23H2,1H3,(H,24,26)/t15-,17+/m1/s1/f/h24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -4165.648192 |
| Input SMILES | O=C([C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1)C)Br)N[C@H]1CCSC1=O |
| Number of orbitals | 508 |
| Number of virtual orbitals | 384 |
| Standard InChI | InChI=1S/C21H27BrN3O3S/c1-13-10-14(2-3-16(13)22)19(27)25-11-15(21(12-25)5-7-23-8-6-21)18(26)24-17-4-9-29-20(17)28/h2-3,10,15,17H,4-9,11-12,23H2,1H3,(H,24,26)/t15-,17+/m1/s1 |
| Total Energy | -4165.622799 |
| Entropy | 2.829113D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4165.621855 |
| Standard InChI Key | InChIKey=ODGSGERVLYILIG-WBVHZDCISA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1Br)C(=O)N2C[C@H](C(=O)N[C@H]3CCSC3=O)C4(CC[NH2]CC4)C2 |
| SMILES | O=C([C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][C]([C]([CH]1)C)Br)N[C@H]1CCS[C]1=O |
| Gibbs energy | -4165.706205 |
| Thermal correction to Energy | 0.530992 |
| Thermal correction to Enthalpy | 0.531936 |
| Thermal correction to Gibbs energy | 0.447586 |
