| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN(c1nc2c(c(ccc2s1)C)C)C(=O)CCCSc3ccc(cc3)Cl |
| Molar mass | 490.17536 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.11848 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.586498 |
| InChI | InChI=1/C25H33ClN3OS2/c1-5-28(6-2)15-16-29(25-27-24-19(4)18(3)9-14-22(24)32-25)23(30)8-7-17-31-21-12-10-20(26)11-13-21/h9-14,28H,5-8,15-17H2,1-4H3 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2457.873551 |
| Input SMILES | CC[NH+](CCN(c1sc2c(n1)c(C)c(cc2)C)C(=O)CCCSc1ccc(cc1)Cl)CC |
| Number of orbitals | 558 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C25H33ClN3OS2/c1-5-28(6-2)15-16-29(25-27-24-19(4)18(3)9-14-22(24)32-25)23(30)8-7-17-31-21-12-10-20(26)11-13-21/h9-14,28H,5-8,15-17H2,1-4H3 |
| Total Energy | -2457.841516 |
| Entropy | 3.467315D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2457.840571 |
| Standard InChI Key | InChIKey=BPQKCWKIMKLBSJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN(C(=O)CCCS[C]1[CH][CH][C](Cl)[CH][CH]1)C2=N[C]3[C](C)[C](C)[CH][CH][C]3S2 |
| SMILES | CC[NH](CCN([C]1S[C]2[C]([C]([C]([CH][CH]2)C)C)N=1)C(=O)CCCS[C]1[CH][CH][C]([CH][CH]1)Cl)CC |
| Gibbs energy | -2457.943949 |
| Thermal correction to Energy | 0.618533 |
| Thermal correction to Enthalpy | 0.619477 |
| Thermal correction to Gibbs energy | 0.5161 |
