| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1c2ccc(cc2)S(=O)(=O)N)C)C(=O)C[NH+]3CCC(=CC3)c4ccccc4 |
| Molar mass | 450.18514 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.91957 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.532964 |
| InChI | InChI=1/C25H28N3O3S/c1-18-16-24(19(2)28(18)22-8-10-23(11-9-22)32(26,30)31)25(29)17-27-14-12-21(13-15-27)20-6-4-3-5-7-20/h3-12,16,27H,13-15,17H2,1-2H3,(H2,26,30,31)/f/h26H2 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1747.656071 |
| Input SMILES | O=C(c1cc(n(c1C)c1ccc(cc1)S(=O)(=O)N)C)C[NH+]1CCC(=CC1)c1ccccc1 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C25H28N3O3S/c1-18-16-24(19(2)28(18)22-8-10-23(11-9-22)32(26,30)31)25(29)17-27-14-12-21(13-15-27)20-6-4-3-5-7-20/h3-12,16,27H,13-15,17H2,1-2H3,(H2,26,30,31) |
| Total Energy | -1747.627832 |
| Entropy | 3.113232D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1747.626888 |
| Standard InChI Key | InChIKey=NMEUWUHMQOBHFK-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[C](C=C(C)N1[C]2[CH][CH][C]([CH][CH]2)[S](N)(=O)=O)C(=O)C[NH]3CCC(=CC3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CC1=[CH][C]([C]([N]1[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)C)[C](=O)C[NH]1CCC(=CC1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1747.719709 |
| Thermal correction to Energy | 0.561204 |
| Thermal correction to Enthalpy | 0.562148 |
| Thermal correction to Gibbs energy | 0.469327 |
