| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c\2c(oc1C(=O)NC3CC([NH2+]C(C3)(C)C)(C)C)CCC/C2=N\NC(=S)N |
| Molar mass | 406.22767 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.97997 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.559164 |
| InChI | InChI=1/C20H33N5O2S/c1-11-15-13(23-24-18(21)28)7-6-8-14(15)27-16(11)17(26)22-12-9-19(2,3)25-20(4,5)10-12/h12,24,28H,6-10,21,25H2,1-5H3,(H,22,26)/b23-13+/f/h22H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1594.733502 |
| Input SMILES | NC(=S)N/N=C/1\CCCc2c1c(C)c(o2)C(=O)NC1CC(C)(C)[NH2+]C(C1)(C)C |
| Number of orbitals | 488 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C20H33N5O2S/c1-11-15-13(23-24-18(21)28)7-6-8-14(15)27-16(11)17(26)22-12-9-19(2,3)25-20(4,5)10-12/h12,24,28H,6-10,21,25H2,1-5H3,(H,22,26)/b23-13+ |
| Total Energy | -1594.705989 |
| Entropy | 2.945430D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1594.705045 |
| Standard InChI Key | InChIKey=YETXTTSCJVYMAZ-YDZHTSKRSA-N |
| Final Isomeric SMILES | Cc1c(oc2CCCC(=N\N[C](N)S)/c12)C(=O)NC3CC(C)(C)[NH2]C(C)(C)C3 |
| SMILES | O=C(C1=[C]([C]2=C(O1)CCC/C/2=N\N[C](S)[NH2])C)NC1CC(C)(C)[NH2]C(C1)(C)C |
| Gibbs energy | -1594.792863 |
| Thermal correction to Energy | 0.586677 |
| Thermal correction to Enthalpy | 0.587622 |
| Thermal correction to Gibbs energy | 0.499803 |
