GENERAL INFO

Title: 000148306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 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: -1434.83388972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8755 -1.3478 2.9017 6.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6116 -98.5875 -105.2427 -2.3688 15.0705 0.8728

JOB |

Energies

Energy Value Units
SCF Done: -1434.83393142 Eh
Zero-point correction 0.133052 Eh
Thermal correction to Energy 0.147227 Eh
Thermal correction to Enthalpy 0.148171 Eh
Thermal correction to Gibbs Free Energy 0.089520 Eh
Sum of electronic and zero-point Energies -1434.700879 Eh
Sum of electronic and thermal Energies -1434.686705 Eh
Sum of electronic and thermal Enthalpies -1434.685761 Eh
Sum of electronic and thermal Free Energies -1434.744411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2376 2.3020 3.4664 6.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3359 -99.6964 -98.7582 12.9435 6.1429 0.2088

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