GENERAL INFO

Title: 000103630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 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: -1458.86412185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2685 -1.5543 1.6898 8.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8436 -127.7935 -101.0882 -19.5000 5.3980 7.4184

JOB |

Energies

Energy Value Units
SCF Done: -1458.86412538 Eh
Zero-point correction 0.246680 Eh
Thermal correction to Energy 0.266220 Eh
Thermal correction to Enthalpy 0.267164 Eh
Thermal correction to Gibbs Free Energy 0.196324 Eh
Sum of electronic and zero-point Energies -1458.617445 Eh
Sum of electronic and thermal Energies -1458.597905 Eh
Sum of electronic and thermal Enthalpies -1458.596961 Eh
Sum of electronic and thermal Free Energies -1458.667801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4101 -1.2180 -1.1951 8.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0841 -106.1330 -122.2611 -10.5699 -18.8731 -12.6776

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