| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)N2CC[NH+](CC2)CCCNC(=O)Cn3c4ccccc4c5n3c(cc(=O)n5)C)C |
| Molar mass | 487.28215 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.07684 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.651974 |
| InChI | InChI=1/C28H35N6O2/c1-20-9-10-21(2)25(17-20)32-15-13-31(14-16-32)12-6-11-29-27(36)19-33-24-8-5-4-7-23(24)28-30-26(35)18-22(3)34(28)33/h4-5,7-10,17-18,31H,6,11-16,19H2,1-3H3,(H,29,36)/f/h29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1556.278452 |
| Input SMILES | O=C(Cn1c2ccccc2c2n1c(C)cc(=O)n2)NCCC[NH+]1CCN(CC1)c1cc(C)ccc1C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C28H35N6O2/c1-20-9-10-21(2)25(17-20)32-15-13-31(14-16-32)12-6-11-29-27(36)19-33-24-8-5-4-7-23(24)28-30-26(35)18-22(3)34(28)33/h4-5,7-10,17-18,31H,6,11-16,19H2,1-3H3,(H,29,36) |
| Total Energy | -1556.247331 |
| Entropy | 3.292638D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1556.246386 |
| Standard InChI Key | InChIKey=MJVXMZKVGRKALP-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)N2CC[NH](CCCNC(=O)CN3[C]4[CH][CH][CH][CH][C]4[C]5[N][C]([O])C=C(C)N35)CC2 |
| SMILES | O=C(CN1[C]2[CH][CH][CH][CH][C]2[C]2[N][C]([O])C=C(N12)C)NCCC[NH]1CC[N@](CC1)[C]1[CH][C]([CH][CH][C]1C)C |
| Gibbs energy | -1556.344556 |
| Thermal correction to Energy | 0.683095 |
| Thermal correction to Enthalpy | 0.68404 |
| Thermal correction to Gibbs energy | 0.58587 |
