| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)S(=O)(=O)N1CCN(CC1)C(=O)NC[C@H]([C@H]2CC=CS2)C3=c4ccccc4=[NH+]C3 |
| Molar mass | 492.21031 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.28199 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.610964 |
| InChI | InChI=1/C23H34N5O3S2/c1-3-27(4-2)33(30,31)28-13-11-26(12-14-28)23(29)25-17-20(22-10-7-15-32-22)19-16-24-21-9-6-5-8-18(19)21/h5-9,15,20,22,24H,3-4,10-14,16-17H2,1-2H3,(H,25,29)/t20-,22+/m0/s1/f/h25H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2181.731005 |
| Input SMILES | CCN(S(=O)(=O)N1CCN(CC1)C(=O)NC[C@@H](C1=c2ccccc2=[NH+]C1)[C@H]1CC=CS1)CC |
| Number of orbitals | 571 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C23H34N5O3S2/c1-3-27(4-2)33(30,31)28-13-11-26(12-14-28)23(29)25-17-20(22-10-7-15-32-22)19-16-24-21-9-6-5-8-18(19)21/h5-9,15,20,22,24H,3-4,10-14,16-17H2,1-2H3,(H,25,29)/t20-,22+/m0/s1 |
| Total Energy | -2181.700231 |
| Entropy | 3.288949D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2181.699287 |
| Standard InChI Key | InChIKey=YZOYQQXHZOUUKA-RBBKRZOGSA-N |
| Final Isomeric SMILES | CCN(CC)[S]([O])(=O)N1CCN(CC1)C(=O)NC[C@H]([C@H]2CC=CS2)C3=C4C=CC=C[C]4NC3 |
| SMILES | CCN([S@@]([O])(=O)N1CCN(CC1)C(=O)NC[C@@H](C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C@H]1CC=CS1)CC |
| Gibbs energy | -2181.797347 |
| Thermal correction to Energy | 0.641739 |
| Thermal correction to Enthalpy | 0.642683 |
| Thermal correction to Gibbs energy | 0.544623 |
