GENERAL INFO

Title: 000184557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1228.61056096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4331 1.6942 -2.4031 3.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8955 -113.4488 -113.7898 -37.7055 2.1803 -1.6450

JOB |

Energies

Energy Value Units
SCF Done: -1228.61058008 Eh
Zero-point correction 0.198378 Eh
Thermal correction to Energy 0.215502 Eh
Thermal correction to Enthalpy 0.216446 Eh
Thermal correction to Gibbs Free Energy 0.151545 Eh
Sum of electronic and zero-point Energies -1228.412202 Eh
Sum of electronic and thermal Energies -1228.395078 Eh
Sum of electronic and thermal Enthalpies -1228.394134 Eh
Sum of electronic and thermal Free Energies -1228.459035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5210 -1.3434 2.5647 3.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5728 -118.1165 -113.2351 37.1430 -6.0715 -1.4798

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