| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)/C(=N/Nc2[nH]nc(n2)SCCC(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCC4)/C |
| Molar mass | 527.17733 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.03005 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.561164 |
| InChI | InChI=1/C24H29N7O3S2/c1-17-5-7-19(8-6-17)18(2)27-28-23-26-24(30-29-23)35-16-13-22(32)25-20-9-11-21(12-10-20)36(33,34)31-14-3-4-15-31/h5-12H,3-4,13-16H2,1-2H3,(H,25,32)(H2,26,28,29,30)/b27-18+/f/h25,28-29H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2325.813915 |
| Input SMILES | O=C(Nc1ccc(cc1)S(=O)(=O)N1CCCC1)CCSc1n[nH]c(n1)N/N=C(/c1ccc(cc1)C)\C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C24H29N7O3S2/c1-17-5-7-19(8-6-17)18(2)27-28-23-26-24(30-29-23)35-16-13-22(32)25-20-9-11-21(12-10-20)36(33,34)31-14-3-4-15-31/h5-12H,3-4,13-16H2,1-2H3,(H,25,32)(H2,26,28,29,30)/b27-18+ |
| Total Energy | -2325.780191 |
| Entropy | 3.714674D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2325.779247 |
| Standard InChI Key | InChIKey=QJRIUCZOMMZNTI-OVVQPSECSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)/C(C)=N/N[C]2[N][C]([N]N2)SCCC(=O)N[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N4CCCC4 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCC1)CCS[C]1[N]N[C]([N]1)N/N=C(/[C]1[CH][CH][C]([CH][CH]1)C)\C |
| Gibbs energy | -2325.89 |
| Thermal correction to Energy | 0.594888 |
| Thermal correction to Enthalpy | 0.595832 |
| Thermal correction to Gibbs energy | 0.485079 |
