GENERAL INFO

Title: 000158638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96956
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: -981.625220128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4949 -0.2678 -0.0013 2.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4841 -65.5357 -83.7231 -9.8816 0.0040 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -981.625252295 Eh
Zero-point correction 0.117696 Eh
Thermal correction to Energy 0.128621 Eh
Thermal correction to Enthalpy 0.129565 Eh
Thermal correction to Gibbs Free Energy 0.080509 Eh
Sum of electronic and zero-point Energies -981.507557 Eh
Sum of electronic and thermal Energies -981.496632 Eh
Sum of electronic and thermal Enthalpies -981.495688 Eh
Sum of electronic and thermal Free Energies -981.544743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4692 0.4473 0.0013 2.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7246 -64.2750 -83.7236 6.8042 -0.0046 -0.0001

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