GENERAL INFO

Title: 000035127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 5 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: -945.604645920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5323 2.1898 0.6154 2.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8706 -73.2683 -88.0415 4.4874 -0.7283 2.1128

JOB |

Energies

Energy Value Units
SCF Done: -945.604632594 Eh
Zero-point correction 0.209141 Eh
Thermal correction to Energy 0.223434 Eh
Thermal correction to Enthalpy 0.224379 Eh
Thermal correction to Gibbs Free Energy 0.166121 Eh
Sum of electronic and zero-point Energies -945.395492 Eh
Sum of electronic and thermal Energies -945.381198 Eh
Sum of electronic and thermal Enthalpies -945.380254 Eh
Sum of electronic and thermal Free Energies -945.438512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5167 2.2679 0.2798 2.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1450 -72.7085 -88.3699 3.6894 -1.3386 -0.2387

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