| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOCCn\1c2c(cccc2s/c1=N\C(=O)c3ccc(cc3)S(=O)(=O)N4C[C@H](C[C@@H](C4)C)C)OC |
| Molar mass | 543.28007 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.1868 |
| Number of basis functions | 638 |
| Zero Point Vibrational Energy | 0.762222 |
| InChI | InChI=1/C26H45N3O5S2/c1-5-34-14-13-29-24-22(33-4)7-6-8-23(24)35-26(29)27-25(30)20-9-11-21(12-10-20)36(31,32)28-16-18(2)15-19(3)17-28/h18-24H,5-17H2,1-4H3/t18-,19-,20-,21-,22+,23+,24+/m0/s1 |
| Number of occupied orbitals | 147 |
| Energy at 0K | -2342.637726 |
| Input SMILES | CCOCCn1/c(=N/C(=O)c2ccc(cc2)S(=O)(=O)N2C[C@@H](C)C[C@@H](C2)C)/sc2c1c(OC)ccc2 |
| Number of orbitals | 638 |
| Number of virtual orbitals | 491 |
| Standard InChI | InChI=1S/C26H45N3O5S2/c1-5-34-14-13-29-24-22(33-4)7-6-8-23(24)35-26(29)27-25(30)20-9-11-21(12-10-20)36(31,32)28-16-18(2)15-19(3)17-28/h18-24H,5-17H2,1-4H3/t18-,19-,20-,21-,22+,23+,24+/m0/s1 |
| Total Energy | -2342.602028 |
| Entropy | 3.694181D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2342.601083 |
| Standard InChI Key | InChIKey=XTXLOXKXTXKHCW-OLHXEVPXSA-N |
| Final Isomeric SMILES | CCOCCN1[C]([N]C(=O)[C@@H]2CC[C@H](CC2)[S]([O])([O])N3C[C@@H](C)C[C@H](C)C3)S[C@@H]4CCC[C@@H](OC)[C@@H]14 |
| SMILES | CCOCC[N]1[C]([N]C(=O)[C@@H]2CC[C@H](CC2)[S]([O])([O])N2C[C@@H](C)C[C@@H](C2)C)S[C@H]2[C@H]1[C@H](OC)CCC2 |
| Gibbs energy | -2342.711225 |
| Thermal correction to Energy | 0.79792 |
| Thermal correction to Enthalpy | 0.798864 |
| Thermal correction to Gibbs energy | 0.688723 |
