GENERAL INFO

Title: 000100748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 5 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: -1168.28296796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3547 5.5564 -4.9433 9.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8119 -106.3551 -98.9976 -10.9437 -5.9950 2.4523

JOB |

Energies

Energy Value Units
SCF Done: -1168.28297070 Eh
Zero-point correction 0.160530 Eh
Thermal correction to Energy 0.175103 Eh
Thermal correction to Enthalpy 0.176048 Eh
Thermal correction to Gibbs Free Energy 0.116553 Eh
Sum of electronic and zero-point Energies -1168.122441 Eh
Sum of electronic and thermal Energies -1168.107867 Eh
Sum of electronic and thermal Enthalpies -1168.106923 Eh
Sum of electronic and thermal Free Energies -1168.166418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5044 6.2213 -1.7228 9.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9038 -102.3172 -100.6959 -9.5297 -7.3937 -0.0735

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