GENERAL INFO

Title: 000027159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 O 2 S 2
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: -1385.68901465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6967 -1.2837 0.3444 1.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3198 -92.6840 -98.5299 3.1820 -14.9472 5.5524

JOB |

Energies

Energy Value Units
SCF Done: -1385.68905010 Eh
Zero-point correction 0.229354 Eh
Thermal correction to Energy 0.246960 Eh
Thermal correction to Enthalpy 0.247904 Eh
Thermal correction to Gibbs Free Energy 0.181200 Eh
Sum of electronic and zero-point Energies -1385.459696 Eh
Sum of electronic and thermal Energies -1385.442090 Eh
Sum of electronic and thermal Enthalpies -1385.441146 Eh
Sum of electronic and thermal Free Energies -1385.507851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8951 -1.1532 0.3451 1.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8000 -91.3041 -100.4575 6.6363 -13.5444 3.6895

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