| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(nn(n1)c2ccccc2)C(=O)/N=c\3/[nH]c(cs3)C[NH+]4C[C@H](C[C@@H](C4)C)C |
| Molar mass | 423.29061 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02515 |
| Number of basis functions | 517 |
| Zero Point Vibrational Energy | 0.657942 |
| InChI | InChI=1/C21H39N6OS/c1-14-9-15(2)11-26(10-14)12-17-13-29-21(22-17)23-20(28)19-16(3)24-27(25-19)18-7-5-4-6-8-18/h14-19,24-26H,4-13H2,1-3H3,(H,22,23,28)/t14-,15-,16-,17+,19+/m0/s1/f/h22H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1616.092384 |
| Input SMILES | C[C@@H]1C[NH+](C[C@H](C1)C)Cc1cs/c(=N\C(=O)c2nn(nc2C)c2ccccc2)/[nH]1 |
| Number of orbitals | 517 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C21H39N6OS/c1-14-9-15(2)11-26(10-14)12-17-13-29-21(22-17)23-20(28)19-16(3)24-27(25-19)18-7-5-4-6-8-18/h14-19,24-26H,4-13H2,1-3H3,(H,22,23,28)/t14-,15-,16-,17+,19+/m0/s1 |
| Total Energy | -1616.06492 |
| Entropy | 3.033909D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1616.063976 |
| Standard InChI Key | InChIKey=DFPCYGAUWBCIEC-YTGMWSOZSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@H](C)C[NH](C1)C[C@@H]2CSC(N2)=NC(=O)[C@@H]3NN(N[C@H]3C)C4CCCCC4 |
| SMILES | C[C@@H]1C[NH](C[C@H](C1)C)C[C@@H]1CS/C(=N\C(=O)[C@@H]2N[N@](N[C@H]2C)C2CCCCC2)/N1 |
| Gibbs energy | -1616.154432 |
| Thermal correction to Energy | 0.685406 |
| Thermal correction to Enthalpy | 0.68635 |
| Thermal correction to Gibbs energy | 0.595894 |
