| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2c1nc(s2)N(CCC[NH+]3CCOCC3)C(=O)c4ccc5c(c4)CCCC5 |
| Molar mass | 450.22152 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.95984 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.589397 |
| InChI | InChI=1/C26H32N3O2S/c1-19-6-4-9-23-24(19)27-26(32-23)29(13-5-12-28-14-16-31-17-15-28)25(30)22-11-10-20-7-2-3-8-21(20)18-22/h4,6,9-11,18,28H,2-3,5,7-8,12-17H2,1H3 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1713.03499 |
| Input SMILES | O=C(N(c1sc2c(n1)c(C)ccc2)CCC[NH+]1CCOCC1)c1ccc2c(c1)CCCC2 |
| Number of orbitals | 548 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C26H32N3O2S/c1-19-6-4-9-23-24(19)27-26(32-23)29(13-5-12-28-14-16-31-17-15-28)25(30)22-11-10-20-7-2-3-8-21(20)18-22/h4,6,9-11,18,28H,2-3,5,7-8,12-17H2,1H3 |
| Total Energy | -1713.007663 |
| Entropy | 3.052692D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1713.006719 |
| Standard InChI Key | InChIKey=BPMASHNVMHYFFZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]2SC(=N[C]12)N(CCC[NH]3CCOCC3)C(=O)[C]4[CH][CH][C]5CCCC[C]5[CH]4 |
| SMILES | O=C(N(C1=N[C]2[C]([CH][CH][CH][C]2C)S1)CCC[NH]1CCOCC1)[C]1[CH][CH][C]2[C]([CH]1)CCCC2 |
| Gibbs energy | -1713.097735 |
| Thermal correction to Energy | 0.616724 |
| Thermal correction to Enthalpy | 0.617668 |
| Thermal correction to Gibbs energy | 0.526652 |
