GENERAL INFO

Title: 000202691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1456.98100409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8478 1.7843 -0.9338 2.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3424 -106.2130 -113.7087 -6.4891 -5.5618 -9.1978

JOB |

Energies

Energy Value Units
SCF Done: -1456.98102300 Eh
Zero-point correction 0.153158 Eh
Thermal correction to Energy 0.167617 Eh
Thermal correction to Enthalpy 0.168561 Eh
Thermal correction to Gibbs Free Energy 0.108835 Eh
Sum of electronic and zero-point Energies -1456.827865 Eh
Sum of electronic and thermal Energies -1456.813406 Eh
Sum of electronic and thermal Enthalpies -1456.812462 Eh
Sum of electronic and thermal Free Energies -1456.872188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0113 -0.4009 -1.8065 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0883 -118.5269 -100.9030 -9.6507 -1.2824 0.3807

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