GENERAL INFO

Title: 000062949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 6 O 1 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: -1191.25301545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2670 1.0381 2.0290 3.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7635 -113.9652 -129.4972 -6.7283 -22.3396 -4.5895

JOB |

Energies

Energy Value Units
SCF Done: -1191.25297841 Eh
Zero-point correction 0.264378 Eh
Thermal correction to Energy 0.284775 Eh
Thermal correction to Enthalpy 0.285720 Eh
Thermal correction to Gibbs Free Energy 0.211319 Eh
Sum of electronic and zero-point Energies -1190.988601 Eh
Sum of electronic and thermal Energies -1190.968203 Eh
Sum of electronic and thermal Enthalpies -1190.967259 Eh
Sum of electronic and thermal Free Energies -1191.041660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3641 -2.1777 0.0483 3.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2559 -128.5092 -113.0301 25.9333 7.1584 -2.3182

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