GENERAL INFO

Title: 000047206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 2 S 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1801.96760396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6305 5.0534 -1.6980 6.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6856 -112.4391 -119.8218 -9.9775 -9.2976 1.0594

JOB |

Energies

Energy Value Units
SCF Done: -1801.96762658 Eh
Zero-point correction 0.179149 Eh
Thermal correction to Energy 0.196624 Eh
Thermal correction to Enthalpy 0.197568 Eh
Thermal correction to Gibbs Free Energy 0.130780 Eh
Sum of electronic and zero-point Energies -1801.788478 Eh
Sum of electronic and thermal Energies -1801.771003 Eh
Sum of electronic and thermal Enthalpies -1801.770059 Eh
Sum of electronic and thermal Free Energies -1801.836847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5299 3.5870 -4.0340 6.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5854 -112.8754 -119.3670 -15.8998 -2.7506 -0.7526

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