| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+]1CCc2c(sc(c2C(=O)N)NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C(C)C)C1 |
| Molar mass | 479.17867 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.91902 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.565362 |
| InChI | InChI=1/C22H31N4O4S2/c1-5-11-26-12-10-17-18(13-26)31-22(19(17)20(23)27)24-21(28)15-6-8-16(9-7-15)32(29,30)25(4)14(2)3/h6-9,14,26H,5,10-13H2,1-4H3,(H2,23,27)(H,24,28)/f/h24H,23H2 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2162.608851 |
| Input SMILES | CCC[NH+]1CCc2c(C1)sc(c2C(=O)N)NC(=O)c1ccc(cc1)S(=O)(=O)N(C(C)C)C |
| Number of orbitals | 550 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C22H31N4O4S2/c1-5-11-26-12-10-17-18(13-26)31-22(19(17)20(23)27)24-21(28)15-6-8-16(9-7-15)32(29,30)25(4)14(2)3/h6-9,14,26H,5,10-13H2,1-4H3,(H2,23,27)(H,24,28) |
| Total Energy | -2162.577806 |
| Entropy | 3.299782D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2162.576862 |
| Standard InChI Key | InChIKey=JJZGEZQGXCMHKL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC[NH]1CCC2=C(C1)S[C](NC(=O)[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N(C)C(C)C)[C]2C(N)=O |
| SMILES | CCC[NH]1CC[C]2=C(C1)S[C]([C]2C(=O)N)NC(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N(C(C)C)C |
| Gibbs energy | -2162.675245 |
| Thermal correction to Energy | 0.596407 |
| Thermal correction to Enthalpy | 0.597351 |
| Thermal correction to Gibbs energy | 0.498968 |
