retrievium

C[C@H]1[C@H](O[C@@H](C(=S)N1S(=O)(=O)c2ccc(cc2)Oc3ccncc3)CNO)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@H]1[C@H](O[C@@H](C(=S)N1S(=O)(=O)c2ccc(cc2)Oc3ccncc3)CNO)C
Molar mass	423.09226
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.03658
Number of basis functions	470
Zero Point Vibrational Energy	0.415166
InChI	InChI=1/C18H21N3O5S2/c1-12-13(2)25-17(11-20-22)18(27)21(12)28(23,24)16-5-3-14(4-6-16)26-15-7-9-19-10-8-15/h3-10,12-13,17,20,22H,11H2,1-2H3/t12-,13+,17+/m0/s1
Number of occupied orbitals	111
Energy at 0K	-2025.931397
Input SMILES	ONC[C@H]1O[C@H](C)[C@@H](N(C1=S)S(=O)(=O)c1ccc(cc1)Oc1ccncc1)C
Number of orbitals	470
Number of virtual orbitals	359
Standard InChI	InChI=1S/C18H21N3O5S2/c1-12-13(2)25-17(11-20-22)18(27)21(12)28(23,24)16-5-3-14(4-6-16)26-15-7-9-19-10-8-15/h3-10,12-13,17,20,22H,11H2,1-2H3/t12-,13+,17+/m0/s1
Total Energy	-2025.906841
Entropy	2.824015D-04
Number of imaginary frequencies	0
Enthalpy	-2025.905897
Standard InChI Key	InChIKey=WRTVMPQUJJYFOB-OGHNNQOOSA-N
Final Isomeric SMILES	C[C@H]1O[C@H](CNO)C(=S)N([C@H]1C)[S]([O])(=O)[C]2[CH][CH][C]([CH][CH]2)O[C]3[CH][CH][N][CH][CH]3
SMILES	ONC[C@H]1O[C@H](C)[C@@H](N(C1=S)[S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)O[C]1[CH][CH][N][CH][CH]1)C
Gibbs energy	-2025.990095
Thermal correction to Energy	0.439722
Thermal correction to Enthalpy	0.440666
Thermal correction to Gibbs energy	0.356468