| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccc(cc2)C3[NH+]=c4ccccc4=[NH+]3 |
| Molar mass | 464.18821 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 3.92249 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.538845 |
| InChI | InChI=1/C25H28N4O3S/c1-3-4-17-29(2)33(31,32)21-15-11-19(12-16-21)25(30)26-20-13-9-18(10-14-20)24-27-22-7-5-6-8-23(22)28-24/h5-16,24,27-28H,3-4,17H2,1-2H3,(H,26,30)/f/h26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1801.714339 |
| Input SMILES | CCCCN(S(=O)(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)C1[NH+]=c2c(=[NH+]1)cccc2)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C25H28N4O3S/c1-3-4-17-29(2)33(31,32)21-15-11-19(12-16-21)25(30)26-20-13-9-18(10-14-20)24-27-22-7-5-6-8-23(22)28-24/h5-16,24,27-28H,3-4,17H2,1-2H3,(H,26,30) |
| Total Energy | -1801.685478 |
| Entropy | 3.208955D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1801.684534 |
| Standard InChI Key | InChIKey=WULCCLLXYPMWMZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN(C)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]2[CH][CH][C]([CH][CH]2)C3N[C]4C=CC=C[C]4N3 |
| SMILES | CCCCN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]1[CH][CH][C]([CH][CH]1)[C@@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]1)C |
| Gibbs energy | -1801.780209 |
| Thermal correction to Energy | 0.567706 |
| Thermal correction to Enthalpy | 0.56865 |
| Thermal correction to Gibbs energy | 0.472975 |
