| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1C(=O)N(C(=O)C12CCCCC2)CC(=O)N[C@H]3[N-]C(=CS3)Cc4n[nH]c(=S)n4CC=C |
| Molar mass | 476.15386 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.47166 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.502115 |
| InChI | InChI=1/C20H27N7O3S2/c1-3-9-26-14(23-24-18(26)31)10-13-12-32-17(21-13)22-15(28)11-27-16(29)20(25(2)19(27)30)7-5-4-6-8-20/h3,12,17,24,31H,1,4-11H2,2H3,(H,22,28)/t17-/m1/s1/f/h22H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2172.802179 |
| Input SMILES | C=CCn1c(n[nH]c1=S)CC1=CS[C@H]([N-]1)NC(=O)CN1C(=O)N(C2(C1=O)CCCCC2)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C20H27N7O3S2/c1-3-9-26-14(23-24-18(26)31)10-13-12-32-17(21-13)22-15(28)11-27-16(29)20(25(2)19(27)30)7-5-4-6-8-20/h3,12,17,24,31H,1,4-11H2,2H3,(H,22,28)/t17-/m1/s1 |
| Total Energy | -2172.772903 |
| Entropy | 3.211202D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2172.771958 |
| Standard InChI Key | InChIKey=SKTVCEMWYMTFSD-QGZVFWFLSA-N |
| Final Isomeric SMILES | CN1C(=O)N(CC(=O)N[C@H]2[N]C(=CS2)CC3=NN[C](S)N3CC=C)C(=O)C14CCCCC4 |
| SMILES | C=CC[N]1[C](S)[NH]N=C1C[C]1=CS[C@H]([N]1)[NH][C](=O)CN1C(=O)N(C2(C1=O)CCCCC2)C |
| Gibbs energy | -2172.8677 |
| Thermal correction to Energy | 0.531391 |
| Thermal correction to Enthalpy | 0.532336 |
| Thermal correction to Gibbs energy | 0.436594 |
