GENERAL INFO

Title: 000155406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 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: -1057.95101483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3515 3.8265 0.0248 8.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7731 -93.9109 -85.3245 17.1827 -1.3050 0.2257

JOB |

Energies

Energy Value Units
SCF Done: -1057.95102314 Eh
Zero-point correction 0.143681 Eh
Thermal correction to Energy 0.156158 Eh
Thermal correction to Enthalpy 0.157103 Eh
Thermal correction to Gibbs Free Energy 0.103179 Eh
Sum of electronic and zero-point Energies -1057.807342 Eh
Sum of electronic and thermal Energies -1057.794865 Eh
Sum of electronic and thermal Enthalpies -1057.793921 Eh
Sum of electronic and thermal Free Energies -1057.847844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3719 -3.7869 0.0554 8.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6740 -95.0857 -85.3001 16.5086 0.4905 0.0536

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