| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nc2ccc(cc2s1)S(=O)(=O)N(C)CC(=O)NC3CC[NH+](CC3)Cc4ccccc4 |
| Molar mass | 473.16811 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.9095 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.544755 |
| InChI | InChI=1/C23H29N4O3S2/c1-17-24-21-9-8-20(14-22(21)31-17)32(29,30)26(2)16-23(28)25-19-10-12-27(13-11-19)15-18-6-4-3-5-7-18/h3-9,14,19,27H,10-13,15-16H2,1-2H3,(H,25,28)/f/h25H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2124.48673 |
| Input SMILES | O=C(CN(S(=O)(=O)c1ccc2c(c1)sc(n2)C)C)NC1CC[NH+](CC1)Cc1ccccc1 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C23H29N4O3S2/c1-17-24-21-9-8-20(14-22(21)31-17)32(29,30)26(2)16-23(28)25-19-10-12-27(13-11-19)15-18-6-4-3-5-7-18/h3-9,14,19,27H,10-13,15-16H2,1-2H3,(H,25,28) |
| Total Energy | -2124.458484 |
| Entropy | 3.111856D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2124.45754 |
| Standard InChI Key | InChIKey=HFTCDEUUDILSIJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(CC(=O)NC1CC[NH](CC1)C[C]2[CH][CH][CH][CH][CH]2)[S]([O])(=O)[C]3[CH][CH][C]4N=C(C)S[C]4[CH]3 |
| SMILES | O=C(CN([S@@]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)C)C)NC1CC[NH](CC1)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2124.55032 |
| Thermal correction to Energy | 0.573001 |
| Thermal correction to Enthalpy | 0.573945 |
| Thermal correction to Gibbs energy | 0.481165 |
