| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)S(=O)(=O)NC[C@@H]1CCC2(O1)CC[NH+](CC2)Cc3nc4ccccc4s3 |
| Molar mass | 424.17286 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01562 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.534218 |
| InChI | InChI=1/C20H30N3O3S2/c1-15(2)28(24,25)21-13-16-7-8-20(26-16)9-11-23(12-10-20)14-19-22-17-5-3-4-6-18(17)27-19/h3-6,15-16,21,23H,7-14H2,1-2H3/t16-/m0/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1957.01573 |
| Input SMILES | CC(S(=O)(=O)NC[C@@H]1CCC2(O1)CC[NH+](CC2)Cc1nc2c(s1)cccc2)C |
| Number of orbitals | 488 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C20H30N3O3S2/c1-15(2)28(24,25)21-13-16-7-8-20(26-16)9-11-23(12-10-20)14-19-22-17-5-3-4-6-18(17)27-19/h3-6,15-16,21,23H,7-14H2,1-2H3/t16-/m0/s1 |
| Total Energy | -1956.990692 |
| Entropy | 2.821868D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1956.989747 |
| Standard InChI Key | InChIKey=MYFCBJFUZYQTLU-INIZCTEOSA-N |
| Final Isomeric SMILES | CC(C)[S]([O])([O])NC[C@@H]1CCC2(CC[NH](CC2)CC3=N[C]4[CH][CH][CH][CH][C]4S3)O1 |
| SMILES | CC([S]([O])([O])NC[C@@H]1CC[C@@]2(O1)CC[NH](CC2)CC1=N[C]2[C]([CH][CH][CH][CH]2)S1)C |
| Gibbs energy | -1957.073881 |
| Thermal correction to Energy | 0.559256 |
| Thermal correction to Enthalpy | 0.560201 |
| Thermal correction to Gibbs energy | 0.476067 |
