| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)/N=c\3/n(c4c(cccc4s3)OC)CC=C |
| Molar mass | 539.28515 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.17129 |
| Number of basis functions | 638 |
| Zero Point Vibrational Energy | 0.763313 |
| InChI | InChI=1/C27H49N3O4S2/c1-4-18-30-25-23(34-3)12-9-13-24(25)35-27(30)28-26(31)21-14-16-22(17-15-21)36(32,33)29(5-2)19-20-10-7-6-8-11-20/h4,20-25,27,32-33H,1,5-19H2,2-3H3,(H,28,31)/t21-,22-,23-,24-,25-,27-/m1/s1/f/h28H |
| Number of occupied orbitals | 146 |
| Energy at 0K | -2305.632205 |
| Input SMILES | C=CCn1/c(=N/C(=O)c2ccc(cc2)S(=O)(=O)N(Cc2ccccc2)CC)/sc2c1c(OC)ccc2 |
| Number of orbitals | 638 |
| Number of virtual orbitals | 492 |
| Standard InChI | InChI=1S/C27H49N3O4S2/c1-4-18-30-25-23(34-3)12-9-13-24(25)35-27(30)28-26(31)21-14-16-22(17-15-21)36(32,33)29(5-2)19-20-10-7-6-8-11-20/h4,20-25,27,32-33H,1,5-19H2,2-3H3,(H,28,31)/t21-,22-,23-,24-,25-,27-/m1/s1 |
| Total Energy | -2305.596962 |
| Entropy | 3.660003D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2305.596018 |
| Standard InChI Key | InChIKey=WJXGMHOXUFVHEW-CNNONMJWSA-N |
| Final Isomeric SMILES | CCN(CC1CCCCC1)[S](O)(O)[C@@H]2CC[C@H](CC2)C(=O)N[C@H]3S[C@@H]4CCC[C@@H](OC)[C@H]4N3CC=C |
| SMILES | C=CCN1[C@H](S[C@H]2[C@H]1[C@H](OC)CCC2)NC(=O)[C@@H]1CC[C@H](CC1)S(N(CC1CCCCC1)CC)(O)O |
| Gibbs energy | -2305.705141 |
| Thermal correction to Energy | 0.798556 |
| Thermal correction to Enthalpy | 0.7995 |
| Thermal correction to Gibbs energy | 0.690378 |
