| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@]1(C(=O)N(C(=O)N1)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)c4ccccc4 |
| Molar mass | 468.18313 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08556 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.537553 |
| InChI | InChI=1/C24H28N4O4S/c1-2-3-13-24(15-9-5-4-6-10-15)22(31)28(23(32)27-24)14-18(29)26-21-19(20(25)30)16-11-7-8-12-17(16)33-21/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H2,25,30)(H,26,29)(H,27,32)/t24-/m1/s1/f/h26-27H,25H2 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1839.478866 |
| Input SMILES | CCCC[C@@]1(NC(=O)N(C1=O)CC(=O)Nc1sc2c(c1C(=O)N)CCCC2)c1ccccc1 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C24H28N4O4S/c1-2-3-13-24(15-9-5-4-6-10-15)22(31)28(23(32)27-24)14-18(29)26-21-19(20(25)30)16-11-7-8-12-17(16)33-21/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H2,25,30)(H,26,29)(H,27,32)/t24-/m1/s1 |
| Total Energy | -1839.449268 |
| Entropy | 3.200839D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1839.448324 |
| Standard InChI Key | InChIKey=CFRHDBQRLMKYPE-XMMPIXPASA-N |
| Final Isomeric SMILES | CCCC[C@@]1(NC(=O)N(CC(=O)N[C]2SC3=C(CCCC3)[C]2C(N)=O)C1=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCCC[C@@]1(NC(=O)N(C1=O)CC(=O)N[C]1SC2=[C]([C]1C(=O)N)CCCC2)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1839.543757 |
| Thermal correction to Energy | 0.56715 |
| Thermal correction to Enthalpy | 0.568094 |
| Thermal correction to Gibbs energy | 0.472661 |
