GENERAL INFO

Title: 000056947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 2 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: -1211.18782629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6579 1.2289 -1.0188 4.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6880 -111.6891 -109.6734 11.5921 2.8977 2.4046

JOB |

Energies

Energy Value Units
SCF Done: -1211.18775716 Eh
Zero-point correction 0.258472 Eh
Thermal correction to Energy 0.276477 Eh
Thermal correction to Enthalpy 0.277421 Eh
Thermal correction to Gibbs Free Energy 0.208167 Eh
Sum of electronic and zero-point Energies -1210.929285 Eh
Sum of electronic and thermal Energies -1210.911280 Eh
Sum of electronic and thermal Enthalpies -1210.910336 Eh
Sum of electronic and thermal Free Energies -1210.979590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8008 -0.0153 -1.0858 4.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5699 -109.7589 -111.1333 9.8169 -5.6549 -1.0080

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