| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCn1c(nnc1[S-])CC2=N[C@@H](SC2)NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4 |
| Molar mass | 491.09938 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.09886 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.461322 |
| InChI | InChI=1/C20H24N6O3S3/c1-2-9-26-17(23-24-20(26)30)12-15-13-31-19(21-15)22-18(27)14-5-7-16(8-6-14)32(28,29)25-10-3-4-11-25/h2,5-8,19H,1,3-4,9-13H2,(H,22,27)(H,24,30)/t19-/m1/s1/f/h22,30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2514.051104 |
| Input SMILES | C=CCn1c(nnc1[S-])CC1=N[C@@H](SC1)NC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C20H24N6O3S3/c1-2-9-26-17(23-24-20(26)30)12-15-13-31-19(21-15)22-18(27)14-5-7-16(8-6-14)32(28,29)25-10-3-4-11-25/h2,5-8,19H,1,3-4,9-13H2,(H,22,27)(H,24,30)/t19-/m1/s1 |
| Total Energy | -2514.02249 |
| Entropy | 3.184504D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2514.021546 |
| Standard InChI Key | InChIKey=AQRPVMUNYUPGRP-LJQANCHMSA-N |
| Final Isomeric SMILES | S[C]1[N]N=C(CC2=N[C@H](NC(=O)[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N4CCCC4)SC2)N1CC=C |
| SMILES | C=CCN1C(=[N][N][C]1S)CC1=N[C@@H](SC1)NC(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCC1 |
| Gibbs energy | -2514.116492 |
| Thermal correction to Energy | 0.489936 |
| Thermal correction to Enthalpy | 0.49088 |
| Thermal correction to Gibbs energy | 0.395934 |
