GENERAL INFO

Title: 000153230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1303.43747563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6509 -2.0830 -0.0046 9.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5325 -137.3149 -115.7710 4.3327 0.0214 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -1303.43746512 Eh
Zero-point correction 0.186085 Eh
Thermal correction to Energy 0.202394 Eh
Thermal correction to Enthalpy 0.203338 Eh
Thermal correction to Gibbs Free Energy 0.140973 Eh
Sum of electronic and zero-point Energies -1303.251380 Eh
Sum of electronic and thermal Energies -1303.235071 Eh
Sum of electronic and thermal Enthalpies -1303.234127 Eh
Sum of electronic and thermal Free Energies -1303.296492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6997 -1.8424 -0.0035 9.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0360 -137.8048 -115.7708 2.6878 0.0194 0.0103

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