GENERAL INFO

Title: 000025377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 O 3 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: -1113.24529729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9142 4.1536 -1.0322 9.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6875 -100.6833 -92.0337 -16.8335 5.4266 1.8910

JOB |

Energies

Energy Value Units
SCF Done: -1113.24529882 Eh
Zero-point correction 0.159985 Eh
Thermal correction to Energy 0.173870 Eh
Thermal correction to Enthalpy 0.174814 Eh
Thermal correction to Gibbs Free Energy 0.117981 Eh
Sum of electronic and zero-point Energies -1113.085314 Eh
Sum of electronic and thermal Energies -1113.071429 Eh
Sum of electronic and thermal Enthalpies -1113.070484 Eh
Sum of electronic and thermal Free Energies -1113.127317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9582 -4.0346 -1.1204 9.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2554 -102.1946 -91.9452 -15.9018 -5.3535 -1.9766

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