GENERAL INFO

Title: 000091155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59262
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: -1113.20749469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5970 1.3397 -0.5616 8.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1080 -95.4758 -92.7550 -2.4444 -0.9929 0.6700

JOB |

Energies

Energy Value Units
SCF Done: -1113.20747947 Eh
Zero-point correction 0.158819 Eh
Thermal correction to Energy 0.172971 Eh
Thermal correction to Enthalpy 0.173915 Eh
Thermal correction to Gibbs Free Energy 0.114980 Eh
Sum of electronic and zero-point Energies -1113.048661 Eh
Sum of electronic and thermal Energies -1113.034509 Eh
Sum of electronic and thermal Enthalpies -1113.033565 Eh
Sum of electronic and thermal Free Energies -1113.092499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5762 -1.5482 -0.2624 8.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5671 -95.8534 -92.6255 -1.2141 1.0601 -0.5668

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