| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)Oc2c(c(nn2C)c3ccccc3)C[NH+](Cc4ccco4)C[C@H](COCC#C)O |
| Molar mass | 486.23928 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.0355 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.608927 |
| InChI | InChI=1/C29H32N3O4/c1-4-15-34-21-24(33)18-32(19-26-14-9-16-35-26)20-27-28(23-11-6-5-7-12-23)30-31(3)29(27)36-25-13-8-10-22(2)17-25/h1,5-14,16-17,24,32-33H,15,18-21H2,2-3H3/t24-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1578.671883 |
| Input SMILES | C#CCOC[C@@H](C[NH+](Cc1c(nn(c1Oc1cccc(c1)C)C)c1ccccc1)Cc1ccco1)O |
| Number of orbitals | 604 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C29H32N3O4/c1-4-15-34-21-24(33)18-32(19-26-14-9-16-35-26)20-27-28(23-11-6-5-7-12-23)30-31(3)29(27)36-25-13-8-10-22(2)17-25/h1,5-14,16-17,24,32-33H,15,18-21H2,2-3H3/t24-/m1/s1 |
| Total Energy | -1578.639131 |
| Entropy | 3.534094D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1578.638187 |
| Standard InChI Key | InChIKey=OGZAODNQVOUIDB-XMMPIXPASA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)O[C]2[C](C[NH](C[C@@H](O)COCC#C)Cc3occc3)[C]([N]N2C)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C#CCOC[C@@H](C[NH](C[C]1[C]([N][N]([C]1O[C]1[CH][CH][CH][C]([CH]1)C)C)[C]1[CH][CH][CH][CH][CH]1)CC1=[CH][CH]=CO1)O |
| Gibbs energy | -1578.743556 |
| Thermal correction to Energy | 0.641679 |
| Thermal correction to Enthalpy | 0.642623 |
| Thermal correction to Gibbs energy | 0.537254 |
