GENERAL INFO

Title: 000148827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 O 2 S 2
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: -1379.58934813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0490 -1.4101 0.0032 8.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4523 -88.8565 -97.8545 -1.2225 0.0078 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1379.58933224 Eh
Zero-point correction 0.117658 Eh
Thermal correction to Energy 0.130507 Eh
Thermal correction to Enthalpy 0.131451 Eh
Thermal correction to Gibbs Free Energy 0.076674 Eh
Sum of electronic and zero-point Energies -1379.471674 Eh
Sum of electronic and thermal Energies -1379.458825 Eh
Sum of electronic and thermal Enthalpies -1379.457881 Eh
Sum of electronic and thermal Free Energies -1379.512659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9291 1.9753 0.0019 8.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2811 -89.1130 -97.8546 -1.9765 -0.0104 -0.0020

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