| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)[nH]c(n2)c3ccc(cc3)NC(=O)c4ccc(cc4)S(=O)(=O)N5CCCC5 |
| Molar mass | 446.14126 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.3952 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.460836 |
| InChI | InChI=1/C24H22N4O3S/c29-24(18-9-13-20(14-10-18)32(30,31)28-15-3-4-16-28)25-19-11-7-17(8-12-19)23-26-21-5-1-2-6-22(21)27-23/h1-2,5-14H,3-4,15-16H2,(H,25,29)(H,26,27)/f/h25-26H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1761.058223 |
| Input SMILES | O=C(c1ccc(cc1)S(=O)(=O)N1CCCC1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C24H22N4O3S/c29-24(18-9-13-20(14-10-18)32(30,31)28-15-3-4-16-28)25-19-11-7-17(8-12-19)23-26-21-5-1-2-6-22(21)27-23/h1-2,5-14H,3-4,15-16H2,(H,25,29)(H,26,27) |
| Total Energy | -1761.032985 |
| Entropy | 2.915646D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1761.032041 |
| Standard InChI Key | InChIKey=WTHZJFGGHAPGBM-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)C2=N[C]3[CH][CH][CH][CH][C]3N2)[C]4[CH][CH][C]([CH][CH]4)[S](=O)(=O)N5CCCC5 |
| SMILES | O=C([C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCC1)N[C]1[CH][CH][C]([CH][CH]1)C1=[N][C]2[C]([CH][CH][CH][CH]2)N1 |
| Gibbs energy | -1761.118971 |
| Thermal correction to Energy | 0.486074 |
| Thermal correction to Enthalpy | 0.487018 |
| Thermal correction to Gibbs energy | 0.400088 |
