| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)N3CCC(=CC3)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 450.18514 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.38021 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.537176 |
| InChI | InChI=1/C25H28N3O3S/c29-25(20-12-16-28(17-13-20)32(30,31)21-6-2-1-3-7-21)27-14-10-19(11-15-27)23-18-26-24-9-5-4-8-22(23)24/h1-10,20,26H,11-18H2 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1747.641499 |
| Input SMILES | O=C(N1CCC(=CC1)C1=c2ccccc2=[NH+]C1)C1CCN(CC1)S(=O)(=O)c1ccccc1 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C25H28N3O3S/c29-25(20-12-16-28(17-13-20)32(30,31)21-6-2-1-3-7-21)27-14-10-19(11-15-27)23-18-26-24-9-5-4-8-22(23)24/h1-10,20,26H,11-18H2 |
| Total Energy | -1747.615592 |
| Entropy | 2.942780D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1747.614648 |
| Standard InChI Key | InChIKey=ZOJICKJUCRWOAI-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(C1CCN(CC1)[S](=O)(=O)[C]2[CH][CH][CH][CH][CH]2)N3CCC(=CC3)[C]4CN[C]5C=CC=C[C]45 |
| SMILES | O=C(N1CCC(=CC1)[C]1[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)C1CCN(CC1)S(=O)(=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1747.702387 |
| Thermal correction to Energy | 0.563082 |
| Thermal correction to Enthalpy | 0.564026 |
| Thermal correction to Gibbs energy | 0.476287 |
