GENERAL INFO

Title: 000096144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 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: -1267.79111560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1309 -2.8065 -6.9812 7.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3198 -127.7980 -118.0222 -26.1164 15.5542 -3.7914

JOB |

Energies

Energy Value Units
SCF Done: -1267.79111618 Eh
Zero-point correction 0.224839 Eh
Thermal correction to Energy 0.243710 Eh
Thermal correction to Enthalpy 0.244655 Eh
Thermal correction to Gibbs Free Energy 0.176897 Eh
Sum of electronic and zero-point Energies -1267.566277 Eh
Sum of electronic and thermal Energies -1267.547406 Eh
Sum of electronic and thermal Enthalpies -1267.546462 Eh
Sum of electronic and thermal Free Energies -1267.614219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5379 -1.1268 -7.4212 7.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0383 -127.2868 -123.8583 -27.0963 4.5169 -2.1128

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