GENERAL INFO

Title: 000057785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1137.47846864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9878 2.5929 -0.0840 2.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9666 -101.4785 -108.7199 10.3784 -0.0818 -0.3149

JOB |

Energies

Energy Value Units
SCF Done: -1137.47846407 Eh
Zero-point correction 0.207870 Eh
Thermal correction to Energy 0.223331 Eh
Thermal correction to Enthalpy 0.224275 Eh
Thermal correction to Gibbs Free Energy 0.163210 Eh
Sum of electronic and zero-point Energies -1137.270594 Eh
Sum of electronic and thermal Energies -1137.255133 Eh
Sum of electronic and thermal Enthalpies -1137.254189 Eh
Sum of electronic and thermal Free Energies -1137.315254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9262 -2.6168 -0.0093 2.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5035 -102.8077 -108.7344 -9.7649 0.0370 -0.1193

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