GENERAL INFO

Title: 000155397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 O 2 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: -982.702884387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0279 4.2201 0.0029 8.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7586 -70.1969 -91.7583 -14.7314 -0.0027 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -982.702895107 Eh
Zero-point correction 0.137736 Eh
Thermal correction to Energy 0.148683 Eh
Thermal correction to Enthalpy 0.149627 Eh
Thermal correction to Gibbs Free Energy 0.101249 Eh
Sum of electronic and zero-point Energies -982.565159 Eh
Sum of electronic and thermal Energies -982.554212 Eh
Sum of electronic and thermal Enthalpies -982.553268 Eh
Sum of electronic and thermal Free Energies -982.601646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1062 1.2232 -0.0029 8.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3141 -63.1367 -91.7591 2.3805 -0.0014 -0.0018

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