GENERAL INFO

Title: 000100514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 6 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: -1108.17540611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6678 6.6618 0.4307 6.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3685 -89.5833 -93.3589 -13.3677 -0.0372 1.7713

JOB |

Energies

Energy Value Units
SCF Done: -1108.17543161 Eh
Zero-point correction 0.137830 Eh
Thermal correction to Energy 0.151237 Eh
Thermal correction to Enthalpy 0.152181 Eh
Thermal correction to Gibbs Free Energy 0.095710 Eh
Sum of electronic and zero-point Energies -1108.037601 Eh
Sum of electronic and thermal Energies -1108.024195 Eh
Sum of electronic and thermal Enthalpies -1108.023251 Eh
Sum of electronic and thermal Free Energies -1108.079721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6148 6.6798 -0.1215 6.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2397 -90.3369 -93.6104 14.0308 1.2196 -4.0316

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