GENERAL INFO

Title: 000111261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 4 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: -1344.24725634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6184 0.2884 -3.0648 5.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1011 -133.3125 -130.2188 -3.2498 -8.4849 3.7432

JOB |

Energies

Energy Value Units
SCF Done: -1344.24720730 Eh
Zero-point correction 0.254742 Eh
Thermal correction to Energy 0.273735 Eh
Thermal correction to Enthalpy 0.274679 Eh
Thermal correction to Gibbs Free Energy 0.206274 Eh
Sum of electronic and zero-point Energies -1343.992465 Eh
Sum of electronic and thermal Energies -1343.973472 Eh
Sum of electronic and thermal Enthalpies -1343.972528 Eh
Sum of electronic and thermal Free Energies -1344.040933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3345 -0.0015 3.4650 5.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1600 -132.6340 -127.4293 7.6159 -12.2444 -4.9647

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