GENERAL INFO

Title: 000101467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3 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: -1287.46113009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5621 -0.4126 0.1249 8.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3705 -107.2422 -126.8759 6.4313 -0.2507 -1.2001

JOB |

Energies

Energy Value Units
SCF Done: -1287.46112807 Eh
Zero-point correction 0.200182 Eh
Thermal correction to Energy 0.216948 Eh
Thermal correction to Enthalpy 0.217892 Eh
Thermal correction to Gibbs Free Energy 0.152928 Eh
Sum of electronic and zero-point Energies -1287.260946 Eh
Sum of electronic and thermal Energies -1287.244181 Eh
Sum of electronic and thermal Enthalpies -1287.243236 Eh
Sum of electronic and thermal Free Energies -1287.308200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5653 0.3624 -0.0070 8.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6970 -107.3921 -126.9492 5.1335 0.1313 0.0275

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