GENERAL INFO

Title: 000005322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1307.04724955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5712 5.3252 5.3554 7.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2409 -123.4236 -127.2241 26.8175 -5.9246 -7.7722

JOB |

Energies

Energy Value Units
SCF Done: -1307.04722589 Eh
Zero-point correction 0.253281 Eh
Thermal correction to Energy 0.273151 Eh
Thermal correction to Enthalpy 0.274095 Eh
Thermal correction to Gibbs Free Energy 0.202983 Eh
Sum of electronic and zero-point Energies -1306.793945 Eh
Sum of electronic and thermal Energies -1306.774075 Eh
Sum of electronic and thermal Enthalpies -1306.773131 Eh
Sum of electronic and thermal Free Energies -1306.844243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0927 4.4499 -5.9428 7.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9841 -117.5318 -130.2711 -29.1293 -0.2007 5.6543

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