| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(c(c(n1)C)Br)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCc4ccc(cc4C)C |
| Molar mass | 516.19741 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.86134 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.628819 |
| InChI | InChI=1/C25H35BrN5O2/c1-5-31-22(21(26)18(4)29-31)24(33)30-14-20(25(15-30)8-10-27-11-9-25)23(32)28-13-19-7-6-16(2)12-17(19)3/h6-7,12,20H,5,8-11,13-15,27H2,1-4H3,(H,28,32)/t20-/m0/s1/f/h28H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -3958.137589 |
| Input SMILES | CCn1nc(c(c1C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1ccc(cc1C)C)Br)C |
| Number of orbitals | 580 |
| Number of virtual orbitals | 445 |
| Standard InChI | InChI=1S/C25H35BrN5O2/c1-5-31-22(21(26)18(4)29-31)24(33)30-14-20(25(15-30)8-10-27-11-9-25)23(32)28-13-19-7-6-16(2)12-17(19)3/h6-7,12,20H,5,8-11,13-15,27H2,1-4H3,(H,28,32)/t20-/m0/s1 |
| Total Energy | -3958.105912 |
| Entropy | 3.409022D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3958.104967 |
| Standard InChI Key | InChIKey=WRKMFUBVIIHUPI-FQEVSTJZSA-N |
| Final Isomeric SMILES | CCN1[N][C](C)[C](Br)[C]1C(=O)N2C[C@@H](C(=O)NC[C]3[CH][CH][C](C)[CH][C]3C)C4(CC[NH2]CC4)C2 |
| SMILES | CC[N]1[N][C]([C]([C]1C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)[C]([NH]C[C]1[CH][CH][C]([CH][C]1C)C)=O)Br)C |
| Gibbs energy | -3958.206607 |
| Thermal correction to Energy | 0.660497 |
| Thermal correction to Enthalpy | 0.661441 |
| Thermal correction to Gibbs energy | 0.559801 |
