| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCOc1ccccc1NC(=S)SCCSC(=S)Nc2ccccc2OCCOC |
| Molar mass | 512.09319 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.10107 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.516789 |
| InChI | InChI=1/C22H30N2O4S4/c1-25-11-13-27-19-9-5-3-7-17(19)23-21(29)31-15-16-32-22(30)24-18-8-4-6-10-20(18)28-14-12-26-2/h3-10,23-24,29-30H,11-16H2,1-2H3 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2847.222725 |
| Input SMILES | COCCOc1ccccc1NC(=S)SCCSC(=S)Nc1ccccc1OCCOC |
| Number of orbitals | 552 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C22H30N2O4S4/c1-25-11-13-27-19-9-5-3-7-17(19)23-21(29)31-15-16-32-22(30)24-18-8-4-6-10-20(18)28-14-12-26-2/h3-10,23-24,29-30H,11-16H2,1-2H3 |
| Total Energy | -2847.190096 |
| Entropy | 3.584907D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2847.189152 |
| Standard InChI Key | InChIKey=NPFQJJSGMDNAGK-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCO[C]1[CH][CH][CH][CH][C]1N[C](S)SCCS[C](S)N[C]2[CH][CH][CH][CH][C]2OCCOC |
| SMILES | COCCO[C]1[CH][CH][CH][CH][C]1[NH][C](S)SCCS[C]([NH][C]1[CH][CH][CH][CH][C]1OCCOC)S |
| Gibbs energy | -2847.296036 |
| Thermal correction to Energy | 0.549418 |
| Thermal correction to Enthalpy | 0.550362 |
| Thermal correction to Gibbs energy | 0.443478 |
