GENERAL INFO

Title: 000073004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 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: -1491.28201240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3211 -4.6021 1.8031 7.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5848 -85.9943 -116.9922 -4.7685 -4.9894 0.6740

JOB |

Energies

Energy Value Units
SCF Done: -1491.28200726 Eh
Zero-point correction 0.171237 Eh
Thermal correction to Energy 0.187549 Eh
Thermal correction to Enthalpy 0.188493 Eh
Thermal correction to Gibbs Free Energy 0.127396 Eh
Sum of electronic and zero-point Energies -1491.110770 Eh
Sum of electronic and thermal Energies -1491.094458 Eh
Sum of electronic and thermal Enthalpies -1491.093514 Eh
Sum of electronic and thermal Free Energies -1491.154611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6068 4.3696 -1.4887 7.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0247 -85.7374 -116.2566 6.1815 4.0930 -0.1389

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