| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CN(c2nc3ccccc3s2)C(=O)CCCS(=O)(=O)Cc4ccccc4 |
| Molar mass | 464.12284 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.32393 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.478532 |
| InChI | InChI=1/C25H24N2O3S2/c28-24(16-9-17-32(29,30)19-21-12-5-2-6-13-21)27(18-20-10-3-1-4-11-20)25-26-22-14-7-8-15-23(22)31-25/h1-8,10-15H,9,16-19H2 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2088.679606 |
| Input SMILES | O=C(N(c1nc2c(s1)cccc2)Cc1ccccc1)CCCS(=O)(=O)Cc1ccccc1 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C25H24N2O3S2/c28-24(16-9-17-32(29,30)19-21-12-5-2-6-13-21)27(18-20-10-3-1-4-11-20)25-26-22-14-7-8-15-23(22)31-25/h1-8,10-15H,9,16-19H2 |
| Total Energy | -2088.652826 |
| Entropy | 3.092370D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2088.651882 |
| Standard InChI Key | InChIKey=GXWVDNQVGQPRAK-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CCC[S](=O)(=O)C[C]1[CH][CH][CH][CH][CH]1)N(C[C]2[CH][CH][CH][CH][CH]2)C3=N[C]4[CH][CH][CH][CH][C]4S3 |
| SMILES | O=C(N(C1=N[C]2[C]([CH][CH][CH][CH]2)S1)C[C]1[CH][CH][CH][CH][CH]1)CCCS(=O)(=O)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2088.744081 |
| Thermal correction to Energy | 0.505312 |
| Thermal correction to Enthalpy | 0.506256 |
| Thermal correction to Gibbs energy | 0.414057 |
