GENERAL INFO

Title: 000097245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1058.95443580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8117 -1.7285 1.3356 4.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4087 -100.3642 -99.7293 -7.3782 2.2909 7.8304

JOB |

Energies

Energy Value Units
SCF Done: -1058.95442920 Eh
Zero-point correction 0.149513 Eh
Thermal correction to Energy 0.162674 Eh
Thermal correction to Enthalpy 0.163618 Eh
Thermal correction to Gibbs Free Energy 0.106728 Eh
Sum of electronic and zero-point Energies -1058.804916 Eh
Sum of electronic and thermal Energies -1058.791755 Eh
Sum of electronic and thermal Enthalpies -1058.790811 Eh
Sum of electronic and thermal Free Energies -1058.847701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9964 1.6761 -0.7222 4.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2017 -102.7770 -95.6585 9.4341 -0.6477 6.0988

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