GENERAL INFO

Title: 000149852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1172.12696569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7146 4.8365 0.4402 9.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3040 -105.1056 -106.7373 1.1263 -0.4344 -0.3110

JOB |

Energies

Energy Value Units
SCF Done: -1172.12694797 Eh
Zero-point correction 0.160083 Eh
Thermal correction to Energy 0.174829 Eh
Thermal correction to Enthalpy 0.175773 Eh
Thermal correction to Gibbs Free Energy 0.115502 Eh
Sum of electronic and zero-point Energies -1171.966865 Eh
Sum of electronic and thermal Energies -1171.952119 Eh
Sum of electronic and thermal Enthalpies -1171.951175 Eh
Sum of electronic and thermal Free Energies -1172.011446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0138 -4.2748 -0.1262 9.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7201 -105.9539 -106.6650 -3.1981 0.6726 -0.4041

Report data Creative Commons License
This HTML file Creative Commons License