| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)NC(=O)CSc2c3c(c4c5c(c([nH+]c4s3)N6CCOCC6)CCCC5)ncn2 |
| Molar mass | 522.16336 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.65205 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.558027 |
| InChI | InChI=1/C26H28N5O3S2/c1-33-17-8-6-16(7-9-17)29-20(32)14-35-26-23-22(27-15-28-26)21-18-4-2-3-5-19(18)24(30-25(21)36-23)31-10-12-34-13-11-31/h6-9,15,30H,2-5,10-14H2,1H3,(H,29,32)/f/h29H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2291.997829 |
| Input SMILES | COc1ccc(cc1)NC(=O)CSc1ncnc2c1sc1c2c2CCCCc2c([nH+]1)N1CCOCC1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C26H28N5O3S2/c1-33-17-8-6-16(7-9-17)29-20(32)14-35-26-23-22(27-15-28-26)21-18-4-2-3-5-19(18)24(30-25(21)36-23)31-10-12-34-13-11-31/h6-9,15,30H,2-5,10-14H2,1H3,(H,29,32) |
| Total Energy | -2291.967731 |
| Entropy | 3.265806D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2291.966787 |
| Standard InChI Key | InChIKey=GWWSDHPYBPNPMT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)NC(=O)CS[C]2[N][CH][N][C]3[C]2S[C]4N[C]([C]5CCCC[C]5[C]34)N6CCOCC6 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)NC(=O)CS[C]1[N][CH][N][C]2[C]1S[C]1[C]2[C]2[C]([C](N1)N1CCOCC1)CCCC2 |
| Gibbs energy | -2292.064157 |
| Thermal correction to Energy | 0.588126 |
| Thermal correction to Enthalpy | 0.58907 |
| Thermal correction to Gibbs energy | 0.4917 |
