| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]1CCCC[NH+]1CCCNC(=O)Cn2cnc3c(c2=O)c(c(s3)C)S(=O)(=O)N4CCC(CC4)C |
| Molar mass | 538.25217 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24365 |
| Number of basis functions | 628 |
| Zero Point Vibrational Energy | 0.706308 |
| InChI | InChI=1/C25H43N5O4S2/c1-4-20-8-5-6-12-28(20)13-7-11-26-21(31)16-29-17-27-24-22(25(29)32)23(19(3)35-24)36(33,34)30-14-9-18(2)10-15-30/h17-18,20,22,24,28H,4-16H2,1-3H3,(H,26,31)(H,33,34)/t20-,22+,24-/m1/s1/f/h26,33H |
| Number of occupied orbitals | 144 |
| Energy at 0K | -2335.80165 |
| Input SMILES | CC[C@@H]1CCCC[NH+]1CCCNC(=O)Cn1cnc2c(c1=O)c(c(s2)C)S(=O)(=O)N1CCC(CC1)C |
| Number of orbitals | 628 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C25H43N5O4S2/c1-4-20-8-5-6-12-28(20)13-7-11-26-21(31)16-29-17-27-24-22(25(29)32)23(19(3)35-24)36(33,34)30-14-9-18(2)10-15-30/h17-18,20,22,24,28H,4-16H2,1-3H3,(H,26,31)(H,33,34)/t20-,22+,24-/m1/s1 |
| Total Energy | -2335.767781 |
| Entropy | 3.433305D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2335.766836 |
| Standard InChI Key | InChIKey=CLHXHSHRVZPIHM-JCTONOIOSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCCC[NH]1CCCNC(=O)CN2C=N[C@@H]3SC(=C([C@@H]3C2=O)[S](O)(=O)N4CC[C@@H](C)CC4)C |
| SMILES | CC[C@@H]1CCCC[NH]1CCCNC(=O)CN1C=N[C@H]2[C@@H](C1=O)C(=C(S2)C)[S@@](=O)(N1CC[C@H](CC1)C)O |
| Gibbs energy | -2335.8692 |
| Thermal correction to Energy | 0.740177 |
| Thermal correction to Enthalpy | 0.741121 |
| Thermal correction to Gibbs energy | 0.638757 |
