| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(nn(c1=S)C[NH+]2CCN(CC2)Cc3nc(no3)c4ccc(cc4)OC)CCC(=O)N |
| Molar mass | 473.20833 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.29562 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.555079 |
| InChI | InChI=1/C21H30N8O3S/c1-26-18(8-7-17(22)30)24-29(21(26)33)14-28-11-9-27(10-12-28)13-19-23-20(25-32-19)15-3-5-16(31-2)6-4-15/h3-6,28,33H,7-14H2,1-2H3,(H2,22,30)/f/h22H2 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1869.031085 |
| Input SMILES | COc1ccc(cc1)c1noc(n1)CN1CC[NH+](CC1)Cn1nc(n(c1=S)C)CCC(=O)N |
| Number of orbitals | 557 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C21H30N8O3S/c1-26-18(8-7-17(22)30)24-29(21(26)33)14-28-11-9-27(10-12-28)13-19-23-20(25-32-19)15-3-5-16(31-2)6-4-15/h3-6,28,33H,7-14H2,1-2H3,(H2,22,30) |
| Total Energy | -1869.000829 |
| Entropy | 3.371558D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1868.999884 |
| Standard InChI Key | InChIKey=DYSXSXQJWRSXSA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C]2[N]OC(=N2)CN3CC[NH](CC3)CN4N=C(CCC(N)=O)N(C)[C]4S |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C]1[N]OC(=[N]1)CN1CC[NH](CC1)CN1N=C([N]([C]1S)C)CCC(=O)N |
| Gibbs energy | -1869.100407 |
| Thermal correction to Energy | 0.585335 |
| Thermal correction to Enthalpy | 0.586279 |
| Thermal correction to Gibbs energy | 0.485757 |
