GENERAL INFO

Title: 000121759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 7 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: -1761.02382541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7690 1.1449 -2.9049 5.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0955 -179.3227 -165.4763 16.7061 -11.0527 2.4614

JOB |

Energies

Energy Value Units
SCF Done: -1761.02378327 Eh
Zero-point correction 0.312395 Eh
Thermal correction to Energy 0.340590 Eh
Thermal correction to Enthalpy 0.341534 Eh
Thermal correction to Gibbs Free Energy 0.249150 Eh
Sum of electronic and zero-point Energies -1760.711389 Eh
Sum of electronic and thermal Energies -1760.683193 Eh
Sum of electronic and thermal Enthalpies -1760.682249 Eh
Sum of electronic and thermal Free Energies -1760.774633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6930 -1.5625 -4.0519 5.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2035 -182.6762 -171.0056 8.1156 6.9155 -8.3976

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