GENERAL INFO

Title: 000176503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -981.624746846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9083 -6.1159 -0.0008 7.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1498 -79.1650 -83.6893 3.5339 -0.0057 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -981.624747359 Eh
Zero-point correction 0.117536 Eh
Thermal correction to Energy 0.128448 Eh
Thermal correction to Enthalpy 0.129392 Eh
Thermal correction to Gibbs Free Energy 0.080797 Eh
Sum of electronic and zero-point Energies -981.507212 Eh
Sum of electronic and thermal Energies -981.496299 Eh
Sum of electronic and thermal Enthalpies -981.495355 Eh
Sum of electronic and thermal Free Energies -981.543950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9184 6.1078 0.0008 7.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4786 -76.9993 -83.6893 -4.2008 0.0051 -0.0004

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