GENERAL INFO

Title: 000081400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 O 5 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: -1323.40886753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1358 -4.7324 0.9932 4.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3060 -121.0730 -126.7722 -20.7989 -2.5734 -8.9492

JOB |

Energies

Energy Value Units
SCF Done: -1323.40882809 Eh
Zero-point correction 0.186603 Eh
Thermal correction to Energy 0.205066 Eh
Thermal correction to Enthalpy 0.206010 Eh
Thermal correction to Gibbs Free Energy 0.137195 Eh
Sum of electronic and zero-point Energies -1323.222225 Eh
Sum of electronic and thermal Energies -1323.203762 Eh
Sum of electronic and thermal Enthalpies -1323.202818 Eh
Sum of electronic and thermal Free Energies -1323.271633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4592 -4.4454 -1.8517 4.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2649 -127.7042 -123.4576 18.7104 -0.6745 7.8917

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