GENERAL INFO

Title: 000283163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3OS
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: -907.736849135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0447 -1.2274 0.0392 1.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9670 -84.2129 -76.7702 4.9835 0.7500 0.3020

JOB |

Energies

Energy Value Units
SCF Done: -907.736839874 Eh
Zero-point correction 0.134182 Eh
Thermal correction to Energy 0.145298 Eh
Thermal correction to Enthalpy 0.146242 Eh
Thermal correction to Gibbs Free Energy 0.096519 Eh
Sum of electronic and zero-point Energies -907.602658 Eh
Sum of electronic and thermal Energies -907.591542 Eh
Sum of electronic and thermal Enthalpies -907.590598 Eh
Sum of electronic and thermal Free Energies -907.640321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0723 -1.2263 0.0064 1.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1334 -83.5929 -76.8023 7.6549 0.0117 -0.0112

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