GENERAL INFO

Title: 000207578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 3 S 1
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: -1081.22305941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5807 -3.9083 0.3986 4.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7903 -90.8778 -93.5335 0.2416 0.1705 -2.4234

JOB |

Energies

Energy Value Units
SCF Done: -1081.22306318 Eh
Zero-point correction 0.184199 Eh
Thermal correction to Energy 0.198118 Eh
Thermal correction to Enthalpy 0.199062 Eh
Thermal correction to Gibbs Free Energy 0.140839 Eh
Sum of electronic and zero-point Energies -1081.038864 Eh
Sum of electronic and thermal Energies -1081.024945 Eh
Sum of electronic and thermal Enthalpies -1081.024001 Eh
Sum of electronic and thermal Free Energies -1081.082224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4133 -3.9991 0.5279 4.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6377 -90.6707 -93.3829 1.3248 -0.0759 -2.5463

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