| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C(C)(C)CCl |
| Molar mass | 538.22682 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.97317 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.681779 |
| InChI | InChI=1/C27H39ClN2O5S/c1-6-35-15-8-13-30(26(32)27(2,3)20-28)19-25(31)29(18-22-9-7-16-36-22)14-12-21-10-11-23(33-4)24(17-21)34-5/h7,9-11,16-17H,6,8,12-15,18-20H2,1-5H3 |
| Number of occupied orbitals | 144 |
| Energy at 0K | -2384.628711 |
| Input SMILES | CCOCCCN(C(=O)C(CCl)(C)C)CC(=O)N(Cc1cccs1)CCc1ccc(c(c1)OC)OC |
| Number of orbitals | 626 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C27H39ClN2O5S/c1-6-35-15-8-13-30(26(32)27(2,3)20-28)19-25(31)29(18-22-9-7-16-36-22)14-12-21-10-11-23(33-4)24(17-21)34-5/h7,9-11,16-17H,6,8,12-15,18-20H2,1-5H3 |
| Total Energy | -2384.590989 |
| Entropy | 3.984203D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2384.590044 |
| Standard InChI Key | InChIKey=XRIIAZKWKIFBKA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOCCCN(CC(=O)N(CC[C]1[CH][CH][C](OC)[C]([CH]1)OC)Cc2sccc2)C(=O)C(C)(C)CCl |
| SMILES | CCOCCCN(C(=O)C(CCl)(C)C)CC(=O)N(CC1=[CH][CH]=CS1)CC[C]1[CH][CH][C]([C]([CH]1)OC)OC |
| Gibbs energy | -2384.708833 |
| Thermal correction to Energy | 0.719501 |
| Thermal correction to Enthalpy | 0.720446 |
| Thermal correction to Gibbs energy | 0.601657 |
