GENERAL INFO

Title: 000088789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 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: -1004.61940958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2645 -1.0685 -0.8500 1.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2017 -93.2954 -89.6096 0.7763 0.5305 -1.0039

JOB |

Energies

Energy Value Units
SCF Done: -1004.61942884 Eh
Zero-point correction 0.220575 Eh
Thermal correction to Energy 0.236033 Eh
Thermal correction to Enthalpy 0.236977 Eh
Thermal correction to Gibbs Free Energy 0.177272 Eh
Sum of electronic and zero-point Energies -1004.398854 Eh
Sum of electronic and thermal Energies -1004.383396 Eh
Sum of electronic and thermal Enthalpies -1004.382451 Eh
Sum of electronic and thermal Free Energies -1004.442156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2729 1.1642 0.6987 1.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8041 -93.3370 -89.8664 -0.7884 0.2802 -1.0521

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