| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc4ccc3c(OCCN2CCC(Cc1cccc(NS(C)(=O)=O)c1)CC2)cccc3n4 |
| Molar mass | 453.20861 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69997 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.568639 |
| InChI | InChI=1/C25H31N3O3S/c1-19-9-10-23-24(26-19)7-4-8-25(23)31-16-15-28-13-11-20(12-14-28)17-21-5-3-6-22(18-21)27-32(2,29)30/h3-10,18,20,27H,11-17H2,1-2H3 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1749.573728 |
| Input SMILES | Cc1ccc2c(n1)cccc2OCCN1CCC(CC1)Cc1cccc(c1)NS(=O)(=O)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H31N3O3S/c1-19-9-10-23-24(26-19)7-4-8-25(23)31-16-15-28-13-11-20(12-14-28)17-21-5-3-6-22(18-21)27-32(2,29)30/h3-10,18,20,27H,11-17H2,1-2H3 |
| Total Energy | -1749.545763 |
| Entropy | 3.155593D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1749.544818 |
| Standard InChI Key | InChIKey=UZLFJOXUSYBNKZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2C=C[CH][C](OCCN3CCC(CC3)C[C]4[CH][CH][CH][C]([CH]4)N[S](C)(=O)=O)[C]2C=C1 |
| SMILES | C[C]1[CH]=[CH][C]2[C]([N]1)[CH]=[CH][CH][C]2OCCN1CC[C@H](CC1)C[C]1[CH][CH][CH][C]([CH]1)NS(=O)(=O)C |
| Gibbs energy | -1749.638902 |
| Thermal correction to Energy | 0.596604 |
| Thermal correction to Enthalpy | 0.597548 |
| Thermal correction to Gibbs energy | 0.503465 |
