| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+]1CCc2c(sc(c2C(=O)N)NC(=O)CC(c3ccccc3)c4ccccc4)C1 |
| Molar mass | 448.20587 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.30079 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.562431 |
| InChI | InChI=1/C26H30N3O2S/c1-2-14-29-15-13-20-22(17-29)32-26(24(20)25(27)31)28-23(30)16-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21,29H,2,13-17H2,1H3,(H2,27,31)(H,28,30)/f/h28H,27H2 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1711.910606 |
| Input SMILES | CCC[NH+]1CCc2c(C1)sc(c2C(=O)N)NC(=O)CC(c1ccccc1)c1ccccc1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C26H30N3O2S/c1-2-14-29-15-13-20-22(17-29)32-26(24(20)25(27)31)28-23(30)16-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21,29H,2,13-17H2,1H3,(H2,27,31)(H,28,30) |
| Total Energy | -1711.882457 |
| Entropy | 3.116586D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1711.881513 |
| Standard InChI Key | InChIKey=CEOAPZGBAISAKZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC[NH]1CCC2=C(C1)S[C](NC(=O)CC([C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4)[C]2C(N)=O |
| SMILES | CCC[NH]1CC[C]2=C(C1)S[C]([C]2C(=O)N)NC(=O)CC([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1711.974434 |
| Thermal correction to Energy | 0.59058 |
| Thermal correction to Enthalpy | 0.591524 |
| Thermal correction to Gibbs energy | 0.498603 |
